CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39411 (12748)

Formula C₁₇H₁₆Cl₂O₃

MW 339.22

InChIKey AXGUBXVWZBFQGA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 4.1809

PSA 46.53

MR 87.4728

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.27484

PM7_Total_Energy_ev -3723.78773

PM7_Electronic_Energy_ev -27066.21767

PM7_Dipole_Debye 2.9582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.803

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 329

PM7_COSMO_Volue_cubic_ang 388.16

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 9.803

PM7_Energy_Gap_ev 9.201

PM7_Global_Hardness_ev 4.6005

PM7_Global_Softness_ev 0.2173676774263667

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -1.150125

PM7_Electrophilicity_ev 2.9416374578850126

OPENEYE_Name isopropyl 2,2-bis(4-chlorophenyl)-2-hydroxy-acetate

SMILES c1cc(ccc1C(c2ccc(cc2)Cl)(C(=O)OC(C)C)O)Cl

Canonical_SMILES CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C

InChI 1/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3

InChI_3D 1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,4,5,6,7,8,16,9,10,11,12,13,17,21,22,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/rA:38nCCCCCCCCCCCCCCCCCOOOClClHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s14s15;s9s10s13;d13;s17;s13s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s19;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;-1,-1.75,0;-2.5,-1.616,0;-2.5,-3.616,0;-2.5,-2.616,0;0,-1.75,0;-1.5,-.884,0;1,-1.75,0;-1.5,-2.616,0;0,3.0104,0;0,-6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;-3,-1.616,0;-2,-1.616,0;-2.5,-1.116,0;-2,-3.616,0;-3,-3.616,0;-2.5,-4.116,0;-3,-2.616,0;1.25,-1.317,0;

Duplicates ChEBI39411

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39411.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39411.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39411.sdf

Formula	C₁₇H₁₆Cl₂O₃
MW	339.22
InChIKey	AXGUBXVWZBFQGA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	4.1809
PSA	46.53
MR	87.4728
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.27484
PM7_Total_Energy_ev	-3723.78773
PM7_Electronic_Energy_ev	-27066.21767
PM7_Dipole_Debye	2.9582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.803
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	329
PM7_COSMO_Volue_cubic_ang	388.16
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	9.803
PM7_Energy_Gap_ev	9.201
PM7_Global_Hardness_ev	4.6005
PM7_Global_Softness_ev	0.2173676774263667
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-1.150125
PM7_Electrophilicity_ev	2.9416374578850126
OPENEYE_Name	isopropyl 2,2-bis(4-chlorophenyl)-2-hydroxy-acetate
SMILES	c1cc(ccc1C(c2ccc(cc2)Cl)(C(=O)OC(C)C)O)Cl
Canonical_SMILES	CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C
InChI	1/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3
InChI_3D	1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,4,5,6,7,8,16,9,10,11,12,13,17,21,22,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/rA:38nCCCCCCCCCCCCCCCCCOOOClClHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s14s15;s9s10s13;d13;s17;s13s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s19;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;-1,-1.75,0;-2.5,-1.616,0;-2.5,-3.616,0;-2.5,-2.616,0;0,-1.75,0;-1.5,-.884,0;1,-1.75,0;-1.5,-2.616,0;0,3.0104,0;0,-6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;-3,-1.616,0;-2,-1.616,0;-2.5,-1.116,0;-2,-3.616,0;-3,-3.616,0;-2.5,-4.116,0;-3,-2.616,0;1.25,-1.317,0;
Duplicates	ChEBI39411
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39411.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39411.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39411.sdf